ChemSpider 2D Image | 4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-beta-D-threo-hex-2-enopyranuronosyl)-2(1H)-pyrimidinone | C17H26N8O5

4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-β-D-threo-hex-2-enopyranuronosyl)-2(1H)-pyrimidinone

  • Molecular FormulaC17H26N8O5
  • Average mass422.439 Da
  • Monoisotopic mass422.202606 Da
  • ChemSpider ID103846873

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(1H)-Pyrimidinone, 4-amino-1-[4-[[(3S)-3-amino-5-[(aminoiminomethyl)methylamino]-1-oxopentyl]amino]-2,3,4-trideoxy-β-D-threo-hex-2-enopyranuronosyl]- [ACD/Index Name]
4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-β-D-threo-hex-2-enopyranuronosyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-tridesoxy-β-D-threo-hex-2-enopyranuronosyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-(4-{[(3S)-3-amino-5-(N-méthylcarbamimidamido)pentanoyl]amino}-2,3,4-tridésoxy-β-D-thréo-hex-2-énopyranuronosyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2079-00-7 [RN]
Blasticidin S [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -6.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 75.4±7.0 dyne/cm
Molar Volume: 261.9±7.0 cm3

Click to predict properties on the Chemicalize site


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